USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 SER OG : rot -62:sc= 0.0492 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.0527 X(o=0.1,f=0) USER MOD Set 2.1: A 3 HIS : no HD1:sc= -0.224 X(o=-0.25,f=0.032) USER MOD Set 2.2: A 32 TYR OH : rot 180:sc= -0.0252 USER MOD Set 3.1: A 21 ASN : amide:sc= -0.268 K(o=-1.3,f=-3.7!) USER MOD Set 3.2: A 22 HIS : no HD1:sc= -1.01 K(o=-1.3,f=1.1) USER MOD Set 4.1: A 17 HIS : no HE2:sc= -2.64! C(o=-2.6!,f=-2.3!) USER MOD Set 4.2: A 34 SER OG : rot 47:sc= 0.0114 USER MOD Set 5.1: A 7 HIS : no HD1:sc=-0.00535 X(o=-0.0053,f=-0.0053) USER MOD Set 5.2: A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.169 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -171:sc= -0.0205 (180deg=-0.152) USER MOD Single : A 6 LYS NZ :NH3+ 170:sc= -0.0168 (180deg=-0.146) USER MOD Single : A 8 SER OG : rot -58:sc= 0.715 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc=-0.00152 (180deg=-0.0711) USER MOD Single : A 10 SER OG : rot 67:sc= 1.39 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00681) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 175:sc= 1.23 (180deg=1.13) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 30:sc= -0.368 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.982 -8.233 9.104 1.00 0.00 N ATOM 2 CA ALA A 1 -10.487 -8.149 7.745 1.00 0.00 C ATOM 3 C ALA A 1 -9.559 -8.909 6.834 1.00 0.00 C ATOM 4 O ALA A 1 -8.435 -9.228 7.221 1.00 0.00 O ATOM 5 CB ALA A 1 -10.592 -6.702 7.310 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.584 -8.874 9.659 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.008 -8.598 9.091 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.992 -7.287 9.537 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.484 -8.587 7.696 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.972 -6.656 6.289 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.273 -6.171 7.975 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.607 -6.237 7.352 1.00 0.00 H new ATOM 11 N LYS A 2 -10.022 -9.207 5.641 1.00 0.00 N ATOM 12 CA LYS A 2 -9.233 -9.940 4.681 1.00 0.00 C ATOM 13 C LYS A 2 -8.205 -9.031 4.040 1.00 0.00 C ATOM 14 O LYS A 2 -8.464 -7.834 3.799 1.00 0.00 O ATOM 15 CB LYS A 2 -10.115 -10.590 3.604 1.00 0.00 C ATOM 16 CG LYS A 2 -11.122 -11.614 4.118 1.00 0.00 C ATOM 17 CD LYS A 2 -10.440 -12.760 4.853 1.00 0.00 C ATOM 18 CE LYS A 2 -11.437 -13.823 5.290 1.00 0.00 C ATOM 19 NZ LYS A 2 -12.504 -13.277 6.160 1.00 0.00 N ATOM 0 H LYS A 2 -10.952 -8.949 5.311 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.718 -10.738 5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.657 -9.804 3.078 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.469 -11.076 2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.830 -11.124 4.787 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.697 -12.010 3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.688 -13.211 4.205 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.917 -12.371 5.727 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.889 -14.277 4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.909 -14.615 5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.066 -14.059 6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.075 -12.735 6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.122 -12.653 5.602 1.00 0.00 H new ATOM 33 N HIS A 3 -7.058 -9.583 3.783 1.00 0.00 N ATOM 34 CA HIS A 3 -5.965 -8.858 3.202 1.00 0.00 C ATOM 35 C HIS A 3 -5.790 -9.252 1.765 1.00 0.00 C ATOM 36 O HIS A 3 -5.376 -10.363 1.463 1.00 0.00 O ATOM 37 CB HIS A 3 -4.651 -9.109 3.962 1.00 0.00 C ATOM 38 CG HIS A 3 -4.562 -8.474 5.318 1.00 0.00 C ATOM 39 ND1 HIS A 3 -3.488 -7.712 5.736 1.00 0.00 N ATOM 40 CD2 HIS A 3 -5.416 -8.509 6.364 1.00 0.00 C ATOM 41 CE1 HIS A 3 -3.716 -7.314 6.987 1.00 0.00 C ATOM 42 NE2 HIS A 3 -4.880 -7.770 7.416 1.00 0.00 N ATOM 0 H HIS A 3 -6.850 -10.563 3.973 1.00 0.00 H new ATOM 0 HA HIS A 3 -6.203 -7.796 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.515 -10.185 4.073 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.823 -8.744 3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.363 -9.027 6.382 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.043 -6.703 7.570 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.301 -7.613 8.332 1.00 0.00 H new ATOM 50 N CYS A 4 -6.147 -8.376 0.886 1.00 0.00 N ATOM 51 CA CYS A 4 -5.951 -8.602 -0.517 1.00 0.00 C ATOM 52 C CYS A 4 -4.964 -7.570 -0.998 1.00 0.00 C ATOM 53 O CYS A 4 -5.330 -6.436 -1.298 1.00 0.00 O ATOM 54 CB CYS A 4 -7.272 -8.494 -1.254 1.00 0.00 C ATOM 55 SG CYS A 4 -7.215 -8.890 -3.028 1.00 0.00 S ATOM 0 H CYS A 4 -6.583 -7.482 1.114 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.564 -9.603 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.991 -9.158 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.650 -7.478 -1.138 1.00 0.00 H new ATOM 60 N GLY A 5 -3.717 -7.932 -0.977 1.00 0.00 N ATOM 61 CA GLY A 5 -2.658 -6.994 -1.259 1.00 0.00 C ATOM 62 C GLY A 5 -2.168 -7.023 -2.669 1.00 0.00 C ATOM 63 O GLY A 5 -1.942 -8.095 -3.251 1.00 0.00 O ATOM 0 H GLY A 5 -3.400 -8.878 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.010 -5.988 -1.030 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.821 -7.199 -0.592 1.00 0.00 H new ATOM 67 N LYS A 6 -2.007 -5.859 -3.212 1.00 0.00 N ATOM 68 CA LYS A 6 -1.498 -5.668 -4.543 1.00 0.00 C ATOM 69 C LYS A 6 0.011 -5.461 -4.463 1.00 0.00 C ATOM 70 O LYS A 6 0.506 -4.916 -3.461 1.00 0.00 O ATOM 71 CB LYS A 6 -2.178 -4.440 -5.151 1.00 0.00 C ATOM 72 CG LYS A 6 -1.753 -4.080 -6.560 1.00 0.00 C ATOM 73 CD LYS A 6 -2.527 -2.876 -7.055 1.00 0.00 C ATOM 74 CE LYS A 6 -2.082 -2.444 -8.441 1.00 0.00 C ATOM 75 NZ LYS A 6 -2.235 -3.518 -9.442 1.00 0.00 N ATOM 0 H LYS A 6 -2.231 -4.987 -2.733 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.704 -6.536 -5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.255 -4.606 -5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.986 -3.584 -4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.684 -3.867 -6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.922 -4.927 -7.225 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.591 -3.111 -7.073 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.395 -2.049 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.663 -1.576 -8.752 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.038 -2.132 -8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.081 -3.129 -10.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.537 -4.267 -9.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.194 -3.915 -9.381 1.00 0.00 H new ATOM 89 N HIS A 7 0.727 -5.906 -5.495 1.00 0.00 N ATOM 90 CA HIS A 7 2.178 -5.782 -5.576 1.00 0.00 C ATOM 91 C HIS A 7 2.590 -4.303 -5.495 1.00 0.00 C ATOM 92 O HIS A 7 1.818 -3.402 -5.867 1.00 0.00 O ATOM 93 CB HIS A 7 2.693 -6.434 -6.883 1.00 0.00 C ATOM 94 CG HIS A 7 4.192 -6.535 -6.991 1.00 0.00 C ATOM 95 ND1 HIS A 7 4.953 -5.856 -7.924 1.00 0.00 N ATOM 96 CD2 HIS A 7 5.068 -7.274 -6.269 1.00 0.00 C ATOM 97 CE1 HIS A 7 6.229 -6.195 -7.748 1.00 0.00 C ATOM 98 NE2 HIS A 7 6.358 -7.057 -6.751 1.00 0.00 N ATOM 0 H HIS A 7 0.311 -6.366 -6.304 1.00 0.00 H new ATOM 0 HA HIS A 7 2.630 -6.305 -4.733 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.269 -7.435 -6.965 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.320 -5.859 -7.731 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.808 -7.928 -5.450 1.00 0.00 H new ATOM 0 HE1 HIS A 7 7.050 -5.817 -8.340 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.222 -7.476 -6.407 1.00 0.00 H new ATOM 106 N SER A 8 3.757 -4.065 -5.005 1.00 0.00 N ATOM 107 CA SER A 8 4.245 -2.737 -4.780 1.00 0.00 C ATOM 108 C SER A 8 5.065 -2.219 -5.960 1.00 0.00 C ATOM 109 O SER A 8 5.507 -2.984 -6.815 1.00 0.00 O ATOM 110 CB SER A 8 5.127 -2.784 -3.560 1.00 0.00 C ATOM 111 OG SER A 8 4.471 -3.453 -2.520 1.00 0.00 O ATOM 0 H SER A 8 4.416 -4.798 -4.742 1.00 0.00 H new ATOM 0 HA SER A 8 3.397 -2.065 -4.650 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.062 -3.291 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.384 -1.772 -3.247 1.00 0.00 H new ATOM 0 HG SER A 8 3.628 -2.996 -2.317 1.00 0.00 H new ATOM 117 N LYS A 9 5.238 -0.915 -6.005 1.00 0.00 N ATOM 118 CA LYS A 9 6.139 -0.276 -6.946 1.00 0.00 C ATOM 119 C LYS A 9 7.305 0.337 -6.190 1.00 0.00 C ATOM 120 O LYS A 9 8.195 0.951 -6.777 1.00 0.00 O ATOM 121 CB LYS A 9 5.431 0.801 -7.781 1.00 0.00 C ATOM 122 CG LYS A 9 4.550 0.276 -8.909 1.00 0.00 C ATOM 123 CD LYS A 9 5.370 -0.522 -9.925 1.00 0.00 C ATOM 124 CE LYS A 9 4.552 -0.905 -11.154 1.00 0.00 C ATOM 125 NZ LYS A 9 3.352 -1.679 -10.809 1.00 0.00 N ATOM 0 H LYS A 9 4.755 -0.263 -5.387 1.00 0.00 H new ATOM 0 HA LYS A 9 6.499 -1.038 -7.637 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.817 1.408 -7.116 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.186 1.460 -8.209 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.763 -0.356 -8.496 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.059 1.111 -9.409 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.233 0.067 -10.235 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.754 -1.425 -9.450 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.257 -0.001 -11.687 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.174 -1.487 -11.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.885 -2.002 -11.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.623 -2.503 -10.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.697 -1.081 -10.266 1.00 0.00 H new ATOM 139 N SER A 10 7.339 0.084 -4.897 1.00 0.00 N ATOM 140 CA SER A 10 8.304 0.677 -3.994 1.00 0.00 C ATOM 141 C SER A 10 9.710 0.065 -4.091 1.00 0.00 C ATOM 142 O SER A 10 10.564 0.344 -3.247 1.00 0.00 O ATOM 143 CB SER A 10 7.753 0.610 -2.567 1.00 0.00 C ATOM 144 OG SER A 10 7.211 -0.682 -2.295 1.00 0.00 O ATOM 0 H SER A 10 6.686 -0.550 -4.437 1.00 0.00 H new ATOM 0 HA SER A 10 8.439 1.716 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.547 0.834 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.982 1.369 -2.434 1.00 0.00 H new ATOM 0 HG SER A 10 7.933 -1.345 -2.289 1.00 0.00 H new ATOM 150 N TRP A 11 9.962 -0.746 -5.120 1.00 0.00 N ATOM 151 CA TRP A 11 11.282 -1.283 -5.310 1.00 0.00 C ATOM 152 C TRP A 11 12.181 -0.147 -5.789 1.00 0.00 C ATOM 153 O TRP A 11 13.364 -0.068 -5.440 1.00 0.00 O ATOM 154 CB TRP A 11 11.277 -2.442 -6.299 1.00 0.00 C ATOM 155 CG TRP A 11 12.490 -3.285 -6.179 1.00 0.00 C ATOM 156 CD1 TRP A 11 13.646 -3.146 -6.857 1.00 0.00 C ATOM 157 CD2 TRP A 11 12.669 -4.395 -5.292 1.00 0.00 C ATOM 158 NE1 TRP A 11 14.544 -4.110 -6.460 1.00 0.00 N ATOM 159 CE2 TRP A 11 13.967 -4.883 -5.496 1.00 0.00 C ATOM 160 CE3 TRP A 11 11.853 -5.021 -4.346 1.00 0.00 C ATOM 161 CZ2 TRP A 11 14.472 -5.966 -4.789 1.00 0.00 C ATOM 162 CZ3 TRP A 11 12.354 -6.094 -3.645 1.00 0.00 C ATOM 163 CH2 TRP A 11 13.653 -6.555 -3.869 1.00 0.00 C ATOM 0 H TRP A 11 9.273 -1.033 -5.816 1.00 0.00 H new ATOM 0 HA TRP A 11 11.658 -1.687 -4.370 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.392 -3.056 -6.132 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.207 -2.051 -7.314 1.00 0.00 H new ATOM 0 HD1 TRP A 11 13.839 -2.389 -7.603 1.00 0.00 H new ATOM 0 HE1 TRP A 11 15.488 -4.227 -6.827 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.848 -4.669 -4.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 15.475 -6.329 -4.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 11.734 -6.587 -2.911 1.00 0.00 H new ATOM 0 HH2 TRP A 11 14.019 -7.398 -3.301 1.00 0.00 H new ATOM 174 N ASN A 12 11.605 0.743 -6.574 1.00 0.00 N ATOM 175 CA ASN A 12 12.276 1.966 -6.945 1.00 0.00 C ATOM 176 C ASN A 12 11.646 3.063 -6.143 1.00 0.00 C ATOM 177 O ASN A 12 10.679 3.718 -6.569 1.00 0.00 O ATOM 178 CB ASN A 12 12.230 2.287 -8.450 1.00 0.00 C ATOM 179 CG ASN A 12 12.889 1.227 -9.305 1.00 0.00 C ATOM 180 OD1 ASN A 12 14.102 1.225 -9.489 1.00 0.00 O ATOM 181 ND2 ASN A 12 12.099 0.353 -9.871 1.00 0.00 N ATOM 0 H ASN A 12 10.670 0.638 -6.967 1.00 0.00 H new ATOM 0 HA ASN A 12 13.339 1.857 -6.730 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.191 2.400 -8.759 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.721 3.244 -8.626 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.487 -0.360 -10.488 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.095 0.384 -9.695 1.00 0.00 H new ATOM 188 N GLY A 13 12.125 3.181 -4.956 1.00 0.00 N ATOM 189 CA GLY A 13 11.603 4.063 -3.978 1.00 0.00 C ATOM 190 C GLY A 13 11.781 3.390 -2.656 1.00 0.00 C ATOM 191 O GLY A 13 12.589 2.457 -2.557 1.00 0.00 O ATOM 0 H GLY A 13 12.926 2.642 -4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 13 12.127 5.019 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 13 10.550 4.272 -4.168 1.00 0.00 H new ATOM 195 N LYS A 14 11.065 3.787 -1.657 1.00 0.00 N ATOM 196 CA LYS A 14 11.208 3.167 -0.394 1.00 0.00 C ATOM 197 C LYS A 14 9.848 3.006 0.236 1.00 0.00 C ATOM 198 O LYS A 14 8.909 3.722 -0.128 1.00 0.00 O ATOM 199 CB LYS A 14 12.114 4.027 0.467 1.00 0.00 C ATOM 200 CG LYS A 14 12.630 3.362 1.723 1.00 0.00 C ATOM 201 CD LYS A 14 13.366 2.042 1.417 1.00 0.00 C ATOM 202 CE LYS A 14 14.539 2.227 0.444 1.00 0.00 C ATOM 203 NZ LYS A 14 15.151 0.935 0.045 1.00 0.00 N ATOM 0 H LYS A 14 10.376 4.539 -1.696 1.00 0.00 H new ATOM 0 HA LYS A 14 11.655 2.178 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.967 4.343 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.571 4.929 0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.306 4.042 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.797 3.165 2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.736 1.613 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.660 1.327 0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.190 2.751 -0.446 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.297 2.857 0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.938 1.112 -0.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.508 0.445 0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.436 0.342 -0.423 1.00 0.00 H new ATOM 217 N CYS A 15 9.722 2.063 1.131 1.00 0.00 N ATOM 218 CA CYS A 15 8.486 1.868 1.825 1.00 0.00 C ATOM 219 C CYS A 15 8.320 2.923 2.891 1.00 0.00 C ATOM 220 O CYS A 15 9.187 3.088 3.761 1.00 0.00 O ATOM 221 CB CYS A 15 8.415 0.488 2.466 1.00 0.00 C ATOM 222 SG CYS A 15 6.842 0.150 3.329 1.00 0.00 S ATOM 0 H CYS A 15 10.466 1.417 1.395 1.00 0.00 H new ATOM 0 HA CYS A 15 7.681 1.948 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.564 -0.268 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.236 0.386 3.176 1.00 0.00 H new ATOM 227 N PHE A 16 7.249 3.645 2.800 1.00 0.00 N ATOM 228 CA PHE A 16 6.876 4.620 3.781 1.00 0.00 C ATOM 229 C PHE A 16 5.454 4.302 4.156 1.00 0.00 C ATOM 230 O PHE A 16 4.541 4.582 3.386 1.00 0.00 O ATOM 231 CB PHE A 16 6.992 6.052 3.228 1.00 0.00 C ATOM 232 CG PHE A 16 8.396 6.490 2.875 1.00 0.00 C ATOM 233 CD1 PHE A 16 8.838 6.475 1.561 1.00 0.00 C ATOM 234 CD2 PHE A 16 9.265 6.927 3.858 1.00 0.00 C ATOM 235 CE1 PHE A 16 10.114 6.886 1.239 1.00 0.00 C ATOM 236 CE2 PHE A 16 10.543 7.337 3.540 1.00 0.00 C ATOM 237 CZ PHE A 16 10.968 7.317 2.229 1.00 0.00 C ATOM 0 H PHE A 16 6.592 3.573 2.023 1.00 0.00 H new ATOM 0 HA PHE A 16 7.539 4.578 4.645 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.368 6.133 2.338 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.587 6.744 3.966 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.174 6.137 0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.939 6.948 4.887 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.443 6.870 0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 16 11.211 7.674 4.319 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.968 7.639 1.979 1.00 0.00 H new ATOM 247 N HIS A 17 5.279 3.676 5.307 1.00 0.00 N ATOM 248 CA HIS A 17 3.991 3.120 5.724 1.00 0.00 C ATOM 249 C HIS A 17 2.845 4.130 5.648 1.00 0.00 C ATOM 250 O HIS A 17 1.870 3.896 4.939 1.00 0.00 O ATOM 251 CB HIS A 17 4.083 2.500 7.129 1.00 0.00 C ATOM 252 CG HIS A 17 2.835 1.784 7.558 1.00 0.00 C ATOM 253 ND1 HIS A 17 1.976 2.237 8.528 1.00 0.00 N ATOM 254 CD2 HIS A 17 2.322 0.624 7.123 1.00 0.00 C ATOM 255 CE1 HIS A 17 0.980 1.353 8.649 1.00 0.00 C ATOM 256 NE2 HIS A 17 1.143 0.347 7.812 1.00 0.00 N ATOM 0 H HIS A 17 6.027 3.535 5.986 1.00 0.00 H new ATOM 0 HA HIS A 17 3.755 2.332 5.009 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.919 1.801 7.153 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.305 3.287 7.850 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.079 3.099 9.064 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.756 -0.000 6.356 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.154 1.450 9.338 1.00 0.00 H new ATOM 264 N LYS A 18 2.982 5.247 6.337 1.00 0.00 N ATOM 265 CA LYS A 18 1.922 6.249 6.379 1.00 0.00 C ATOM 266 C LYS A 18 1.653 6.819 4.987 1.00 0.00 C ATOM 267 O LYS A 18 0.487 6.909 4.553 1.00 0.00 O ATOM 268 CB LYS A 18 2.288 7.383 7.336 1.00 0.00 C ATOM 269 CG LYS A 18 1.208 8.443 7.462 1.00 0.00 C ATOM 270 CD LYS A 18 1.693 9.625 8.261 1.00 0.00 C ATOM 271 CE LYS A 18 0.608 10.667 8.404 1.00 0.00 C ATOM 272 NZ LYS A 18 1.090 11.865 9.107 1.00 0.00 N ATOM 0 H LYS A 18 3.814 5.488 6.876 1.00 0.00 H new ATOM 0 HA LYS A 18 1.017 5.758 6.738 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.491 6.964 8.322 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.209 7.854 6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.902 8.773 6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.328 8.014 7.941 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.015 9.293 9.248 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.563 10.066 7.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.242 10.948 7.417 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.235 10.241 8.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.317 12.556 9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.416 11.601 10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.878 12.286 8.575 1.00 0.00 H new ATOM 286 N LYS A 19 2.731 7.171 4.296 1.00 0.00 N ATOM 287 CA LYS A 19 2.666 7.749 2.965 1.00 0.00 C ATOM 288 C LYS A 19 1.952 6.806 2.003 1.00 0.00 C ATOM 289 O LYS A 19 0.965 7.183 1.392 1.00 0.00 O ATOM 290 CB LYS A 19 4.080 8.055 2.462 1.00 0.00 C ATOM 291 CG LYS A 19 4.156 8.736 1.102 1.00 0.00 C ATOM 292 CD LYS A 19 5.606 8.980 0.711 1.00 0.00 C ATOM 293 CE LYS A 19 5.736 9.754 -0.595 1.00 0.00 C ATOM 294 NZ LYS A 19 5.168 9.033 -1.760 1.00 0.00 N ATOM 0 H LYS A 19 3.681 7.061 4.650 1.00 0.00 H new ATOM 0 HA LYS A 19 2.098 8.678 3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.579 8.689 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.640 7.121 2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.669 8.115 0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.616 9.683 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.106 9.531 1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.119 8.023 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.234 10.716 -0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.789 9.963 -0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.317 9.595 -2.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.639 8.111 -1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.149 8.886 -1.614 1.00 0.00 H new ATOM 308 N CYS A 20 2.427 5.574 1.920 1.00 0.00 N ATOM 309 CA CYS A 20 1.854 4.589 1.018 1.00 0.00 C ATOM 310 C CYS A 20 0.419 4.237 1.407 1.00 0.00 C ATOM 311 O CYS A 20 -0.434 4.061 0.533 1.00 0.00 O ATOM 312 CB CYS A 20 2.705 3.324 0.965 1.00 0.00 C ATOM 313 SG CYS A 20 4.422 3.563 0.363 1.00 0.00 S ATOM 0 H CYS A 20 3.214 5.231 2.471 1.00 0.00 H new ATOM 0 HA CYS A 20 1.839 5.040 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.744 2.889 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.209 2.598 0.321 1.00 0.00 H new ATOM 318 N ASN A 21 0.147 4.171 2.714 1.00 0.00 N ATOM 319 CA ASN A 21 -1.187 3.842 3.214 1.00 0.00 C ATOM 320 C ASN A 21 -2.205 4.825 2.699 1.00 0.00 C ATOM 321 O ASN A 21 -3.210 4.434 2.098 1.00 0.00 O ATOM 322 CB ASN A 21 -1.230 3.818 4.756 1.00 0.00 C ATOM 323 CG ASN A 21 -2.606 3.443 5.308 1.00 0.00 C ATOM 324 OD1 ASN A 21 -2.913 2.268 5.473 1.00 0.00 O ATOM 325 ND2 ASN A 21 -3.422 4.414 5.624 1.00 0.00 N ATOM 0 H ASN A 21 0.837 4.342 3.445 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.428 2.844 2.849 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.491 3.107 5.124 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.946 4.799 5.138 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.339 4.202 6.018 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.142 5.384 5.477 1.00 0.00 H new ATOM 332 N HIS A 22 -1.928 6.097 2.882 1.00 0.00 N ATOM 333 CA HIS A 22 -2.865 7.117 2.478 1.00 0.00 C ATOM 334 C HIS A 22 -2.808 7.417 1.006 1.00 0.00 C ATOM 335 O HIS A 22 -3.815 7.804 0.426 1.00 0.00 O ATOM 336 CB HIS A 22 -2.789 8.362 3.347 1.00 0.00 C ATOM 337 CG HIS A 22 -3.332 8.122 4.721 1.00 0.00 C ATOM 338 ND1 HIS A 22 -4.658 8.293 5.055 1.00 0.00 N ATOM 339 CD2 HIS A 22 -2.717 7.666 5.842 1.00 0.00 C ATOM 340 CE1 HIS A 22 -4.818 7.943 6.332 1.00 0.00 C ATOM 341 NE2 HIS A 22 -3.665 7.549 6.865 1.00 0.00 N ATOM 0 H HIS A 22 -1.068 6.446 3.305 1.00 0.00 H new ATOM 0 HA HIS A 22 -3.857 6.698 2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.752 8.691 3.419 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.347 9.169 2.873 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.666 7.432 5.930 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.758 7.975 6.862 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.505 7.228 7.820 1.00 0.00 H new ATOM 349 N TRP A 23 -1.648 7.220 0.391 1.00 0.00 N ATOM 350 CA TRP A 23 -1.531 7.347 -1.052 1.00 0.00 C ATOM 351 C TRP A 23 -2.466 6.345 -1.693 1.00 0.00 C ATOM 352 O TRP A 23 -3.287 6.692 -2.527 1.00 0.00 O ATOM 353 CB TRP A 23 -0.089 7.097 -1.528 1.00 0.00 C ATOM 354 CG TRP A 23 0.079 7.206 -3.017 1.00 0.00 C ATOM 355 CD1 TRP A 23 0.154 6.181 -3.919 1.00 0.00 C ATOM 356 CD2 TRP A 23 0.172 8.412 -3.776 1.00 0.00 C ATOM 357 NE1 TRP A 23 0.290 6.684 -5.191 1.00 0.00 N ATOM 358 CE2 TRP A 23 0.305 8.047 -5.129 1.00 0.00 C ATOM 359 CE3 TRP A 23 0.155 9.765 -3.441 1.00 0.00 C ATOM 360 CZ2 TRP A 23 0.418 8.991 -6.140 1.00 0.00 C ATOM 361 CZ3 TRP A 23 0.269 10.699 -4.446 1.00 0.00 C ATOM 362 CH2 TRP A 23 0.399 10.306 -5.780 1.00 0.00 C ATOM 0 H TRP A 23 -0.781 6.973 0.868 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.797 8.364 -1.342 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.574 7.813 -1.042 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.224 6.103 -1.207 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.113 5.131 -3.669 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.367 6.129 -6.043 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.054 10.075 -2.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.517 8.695 -7.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.258 11.750 -4.199 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.487 11.063 -6.546 1.00 0.00 H new ATOM 373 N CYS A 24 -2.373 5.116 -1.253 1.00 0.00 N ATOM 374 CA CYS A 24 -3.226 4.086 -1.744 1.00 0.00 C ATOM 375 C CYS A 24 -4.679 4.318 -1.375 1.00 0.00 C ATOM 376 O CYS A 24 -5.535 4.262 -2.242 1.00 0.00 O ATOM 377 CB CYS A 24 -2.733 2.705 -1.324 1.00 0.00 C ATOM 378 SG CYS A 24 -1.243 2.176 -2.229 1.00 0.00 S ATOM 0 H CYS A 24 -1.703 4.811 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.181 4.123 -2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.519 2.711 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.528 1.977 -1.486 1.00 0.00 H new ATOM 383 N MET A 25 -4.951 4.649 -0.116 1.00 0.00 N ATOM 384 CA MET A 25 -6.328 4.837 0.353 1.00 0.00 C ATOM 385 C MET A 25 -7.031 5.970 -0.415 1.00 0.00 C ATOM 386 O MET A 25 -8.204 5.857 -0.760 1.00 0.00 O ATOM 387 CB MET A 25 -6.359 5.113 1.864 1.00 0.00 C ATOM 388 CG MET A 25 -7.752 5.046 2.465 1.00 0.00 C ATOM 389 SD MET A 25 -7.785 5.379 4.240 1.00 0.00 S ATOM 390 CE MET A 25 -9.500 4.975 4.601 1.00 0.00 C ATOM 0 H MET A 25 -4.239 4.793 0.600 1.00 0.00 H new ATOM 0 HA MET A 25 -6.870 3.912 0.160 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.719 4.391 2.370 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.938 6.100 2.053 1.00 0.00 H new ATOM 0 HG2 MET A 25 -8.394 5.765 1.956 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.172 4.057 2.281 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.694 5.126 5.663 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.156 5.620 4.017 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.691 3.934 4.342 1.00 0.00 H new ATOM 400 N GLU A 26 -6.295 7.022 -0.703 1.00 0.00 N ATOM 401 CA GLU A 26 -6.823 8.167 -1.419 1.00 0.00 C ATOM 402 C GLU A 26 -6.784 7.955 -2.938 1.00 0.00 C ATOM 403 O GLU A 26 -7.819 7.831 -3.586 1.00 0.00 O ATOM 404 CB GLU A 26 -6.020 9.413 -1.027 1.00 0.00 C ATOM 405 CG GLU A 26 -6.422 10.704 -1.713 1.00 0.00 C ATOM 406 CD GLU A 26 -5.609 11.865 -1.216 1.00 0.00 C ATOM 407 OE1 GLU A 26 -4.569 12.200 -1.821 1.00 0.00 O ATOM 408 OE2 GLU A 26 -5.969 12.450 -0.187 1.00 0.00 O ATOM 0 H GLU A 26 -5.311 7.109 -0.447 1.00 0.00 H new ATOM 0 HA GLU A 26 -7.869 8.299 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.108 9.554 0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.967 9.224 -1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.292 10.601 -2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.480 10.897 -1.537 1.00 0.00 H new ATOM 415 N LYS A 27 -5.591 7.845 -3.480 1.00 0.00 N ATOM 416 CA LYS A 27 -5.388 7.819 -4.923 1.00 0.00 C ATOM 417 C LYS A 27 -5.807 6.499 -5.539 1.00 0.00 C ATOM 418 O LYS A 27 -6.451 6.472 -6.577 1.00 0.00 O ATOM 419 CB LYS A 27 -3.914 8.056 -5.256 1.00 0.00 C ATOM 420 CG LYS A 27 -3.311 9.331 -4.692 1.00 0.00 C ATOM 421 CD LYS A 27 -3.927 10.573 -5.288 1.00 0.00 C ATOM 422 CE LYS A 27 -3.235 11.816 -4.758 1.00 0.00 C ATOM 423 NZ LYS A 27 -3.790 13.057 -5.325 1.00 0.00 N ATOM 0 H LYS A 27 -4.730 7.771 -2.938 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.010 8.612 -5.339 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.336 7.208 -4.888 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.803 8.071 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.446 9.345 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.237 9.336 -4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.847 10.540 -6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.989 10.611 -5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.327 11.844 -3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.171 11.760 -4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.283 13.875 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.679 13.046 -6.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.800 13.127 -5.086 1.00 0.00 H new ATOM 437 N GLU A 28 -5.493 5.410 -4.874 1.00 0.00 N ATOM 438 CA GLU A 28 -5.669 4.104 -5.473 1.00 0.00 C ATOM 439 C GLU A 28 -6.962 3.463 -5.016 1.00 0.00 C ATOM 440 O GLU A 28 -7.303 2.371 -5.466 1.00 0.00 O ATOM 441 CB GLU A 28 -4.492 3.213 -5.091 1.00 0.00 C ATOM 442 CG GLU A 28 -3.131 3.763 -5.492 1.00 0.00 C ATOM 443 CD GLU A 28 -2.967 3.849 -6.977 1.00 0.00 C ATOM 444 OE1 GLU A 28 -2.980 4.958 -7.534 1.00 0.00 O ATOM 445 OE2 GLU A 28 -2.842 2.799 -7.629 1.00 0.00 O ATOM 0 H GLU A 28 -5.117 5.401 -3.926 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.713 4.222 -6.556 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.504 3.058 -4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.626 2.236 -5.555 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.999 4.753 -5.056 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.349 3.127 -5.079 1.00 0.00 H new ATOM 452 N ASP A 29 -7.663 4.159 -4.125 1.00 0.00 N ATOM 453 CA ASP A 29 -8.899 3.676 -3.494 1.00 0.00 C ATOM 454 C ASP A 29 -8.660 2.313 -2.838 1.00 0.00 C ATOM 455 O ASP A 29 -9.064 1.261 -3.340 1.00 0.00 O ATOM 456 CB ASP A 29 -10.095 3.647 -4.480 1.00 0.00 C ATOM 457 CG ASP A 29 -11.409 3.237 -3.830 1.00 0.00 C ATOM 458 OD1 ASP A 29 -11.844 2.072 -3.983 1.00 0.00 O ATOM 459 OD2 ASP A 29 -12.043 4.075 -3.163 1.00 0.00 O ATOM 0 H ASP A 29 -7.388 5.090 -3.813 1.00 0.00 H new ATOM 0 HA ASP A 29 -9.175 4.386 -2.714 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -10.212 4.635 -4.926 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -9.869 2.956 -5.292 1.00 0.00 H new ATOM 464 N ALA A 30 -7.922 2.330 -1.763 1.00 0.00 N ATOM 465 CA ALA A 30 -7.575 1.116 -1.051 1.00 0.00 C ATOM 466 C ALA A 30 -8.132 1.168 0.338 1.00 0.00 C ATOM 467 O ALA A 30 -8.609 2.217 0.772 1.00 0.00 O ATOM 468 CB ALA A 30 -6.062 0.944 -0.993 1.00 0.00 C ATOM 0 H ALA A 30 -7.541 3.181 -1.350 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.002 0.266 -1.582 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.820 0.027 -0.455 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.663 0.886 -2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.619 1.795 -0.477 1.00 0.00 H new ATOM 474 N LYS A 31 -8.066 0.061 1.039 1.00 0.00 N ATOM 475 CA LYS A 31 -8.542 0.033 2.410 1.00 0.00 C ATOM 476 C LYS A 31 -7.440 0.536 3.319 1.00 0.00 C ATOM 477 O LYS A 31 -7.655 1.406 4.176 1.00 0.00 O ATOM 478 CB LYS A 31 -8.948 -1.381 2.857 1.00 0.00 C ATOM 479 CG LYS A 31 -10.027 -2.053 2.024 1.00 0.00 C ATOM 480 CD LYS A 31 -10.557 -3.311 2.719 1.00 0.00 C ATOM 481 CE LYS A 31 -9.477 -4.368 2.958 1.00 0.00 C ATOM 482 NZ LYS A 31 -10.000 -5.501 3.745 1.00 0.00 N ATOM 0 H LYS A 31 -7.693 -0.823 0.693 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.426 0.668 2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.061 -2.014 2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.292 -1.331 3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.847 -1.355 1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.624 -2.316 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.000 -3.031 3.675 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.353 -3.745 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.101 -4.730 2.001 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.634 -3.917 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.271 -6.239 3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.257 -5.173 4.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.841 -5.892 3.274 1.00 0.00 H new ATOM 496 N TYR A 32 -6.262 -0.019 3.124 1.00 0.00 N ATOM 497 CA TYR A 32 -5.086 0.312 3.896 1.00 0.00 C ATOM 498 C TYR A 32 -3.863 -0.245 3.202 1.00 0.00 C ATOM 499 O TYR A 32 -3.966 -1.207 2.445 1.00 0.00 O ATOM 500 CB TYR A 32 -5.186 -0.237 5.352 1.00 0.00 C ATOM 501 CG TYR A 32 -5.517 -1.722 5.465 1.00 0.00 C ATOM 502 CD1 TYR A 32 -4.524 -2.694 5.474 1.00 0.00 C ATOM 503 CD2 TYR A 32 -6.831 -2.144 5.555 1.00 0.00 C ATOM 504 CE1 TYR A 32 -4.846 -4.035 5.565 1.00 0.00 C ATOM 505 CE2 TYR A 32 -7.152 -3.471 5.650 1.00 0.00 C ATOM 506 CZ TYR A 32 -6.168 -4.410 5.653 1.00 0.00 C ATOM 507 OH TYR A 32 -6.508 -5.730 5.733 1.00 0.00 O ATOM 0 H TYR A 32 -6.094 -0.727 2.409 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.007 1.397 3.964 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.239 -0.053 5.859 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.948 0.330 5.886 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.487 -2.398 5.409 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.622 -1.409 5.550 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.067 -4.783 5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -8.187 -3.773 5.723 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.483 -5.814 5.790 1.00 0.00 H new ATOM 517 N GLY A 33 -2.748 0.373 3.416 1.00 0.00 N ATOM 518 CA GLY A 33 -1.510 -0.100 2.879 1.00 0.00 C ATOM 519 C GLY A 33 -0.537 -0.309 3.991 1.00 0.00 C ATOM 520 O GLY A 33 -0.384 0.561 4.844 1.00 0.00 O ATOM 0 H GLY A 33 -2.668 1.225 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.668 -1.033 2.339 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.112 0.619 2.163 1.00 0.00 H new ATOM 524 N SER A 34 0.100 -1.438 4.015 1.00 0.00 N ATOM 525 CA SER A 34 1.003 -1.738 5.080 1.00 0.00 C ATOM 526 C SER A 34 2.366 -2.081 4.489 1.00 0.00 C ATOM 527 O SER A 34 2.486 -2.301 3.272 1.00 0.00 O ATOM 528 CB SER A 34 0.442 -2.874 5.962 1.00 0.00 C ATOM 529 OG SER A 34 1.173 -3.015 7.176 1.00 0.00 O ATOM 0 H SER A 34 0.011 -2.168 3.308 1.00 0.00 H new ATOM 0 HA SER A 34 1.121 -0.870 5.729 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.605 -2.673 6.190 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.473 -3.812 5.408 1.00 0.00 H new ATOM 0 HG SER A 34 1.307 -2.133 7.581 1.00 0.00 H new ATOM 535 N CYS A 35 3.375 -2.119 5.311 1.00 0.00 N ATOM 536 CA CYS A 35 4.698 -2.360 4.834 1.00 0.00 C ATOM 537 C CYS A 35 5.022 -3.831 5.015 1.00 0.00 C ATOM 538 O CYS A 35 4.830 -4.398 6.104 1.00 0.00 O ATOM 539 CB CYS A 35 5.701 -1.478 5.583 1.00 0.00 C ATOM 540 SG CYS A 35 7.292 -1.252 4.720 1.00 0.00 S ATOM 0 H CYS A 35 3.302 -1.985 6.319 1.00 0.00 H new ATOM 0 HA CYS A 35 4.764 -2.108 3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.251 -0.500 5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.891 -1.916 6.563 1.00 0.00 H new ATOM 545 N SER A 36 5.453 -4.450 3.960 1.00 0.00 N ATOM 546 CA SER A 36 5.776 -5.833 3.976 1.00 0.00 C ATOM 547 C SER A 36 7.140 -6.013 3.349 1.00 0.00 C ATOM 548 O SER A 36 7.317 -5.730 2.164 1.00 0.00 O ATOM 549 CB SER A 36 4.714 -6.618 3.190 1.00 0.00 C ATOM 550 OG SER A 36 4.894 -8.027 3.305 1.00 0.00 O ATOM 0 H SER A 36 5.590 -3.999 3.055 1.00 0.00 H new ATOM 0 HA SER A 36 5.794 -6.208 4.999 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.722 -6.349 3.553 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.757 -6.332 2.139 1.00 0.00 H new ATOM 0 HG SER A 36 5.760 -8.279 2.921 1.00 0.00 H new ATOM 556 N HIS A 37 8.120 -6.379 4.176 1.00 0.00 N ATOM 557 CA HIS A 37 9.499 -6.693 3.737 1.00 0.00 C ATOM 558 C HIS A 37 10.200 -5.453 3.183 1.00 0.00 C ATOM 559 O HIS A 37 11.240 -5.547 2.526 1.00 0.00 O ATOM 560 CB HIS A 37 9.522 -7.835 2.683 1.00 0.00 C ATOM 561 CG HIS A 37 8.859 -9.107 3.133 1.00 0.00 C ATOM 562 ND1 HIS A 37 7.737 -9.634 2.540 1.00 0.00 N ATOM 563 CD2 HIS A 37 9.178 -9.954 4.132 1.00 0.00 C ATOM 564 CE1 HIS A 37 7.408 -10.753 3.176 1.00 0.00 C ATOM 565 NE2 HIS A 37 8.252 -10.997 4.162 1.00 0.00 N ATOM 0 H HIS A 37 7.987 -6.470 5.183 1.00 0.00 H new ATOM 0 HA HIS A 37 10.041 -7.035 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.031 -7.485 1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.558 -8.052 2.422 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.017 -9.843 4.803 1.00 0.00 H new ATOM 0 HE1 HIS A 37 6.565 -11.378 2.921 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.231 -11.784 4.810 1.00 0.00 H new ATOM 573 N GLY A 38 9.655 -4.302 3.473 1.00 0.00 N ATOM 574 CA GLY A 38 10.219 -3.083 2.984 1.00 0.00 C ATOM 575 C GLY A 38 9.536 -2.592 1.730 1.00 0.00 C ATOM 576 O GLY A 38 10.093 -1.765 1.005 1.00 0.00 O ATOM 0 H GLY A 38 8.820 -4.188 4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.147 -2.317 3.757 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.280 -3.233 2.781 1.00 0.00 H new ATOM 580 N ASP A 39 8.357 -3.112 1.457 1.00 0.00 N ATOM 581 CA ASP A 39 7.551 -2.659 0.328 1.00 0.00 C ATOM 582 C ASP A 39 6.161 -2.291 0.764 1.00 0.00 C ATOM 583 O ASP A 39 5.638 -2.845 1.740 1.00 0.00 O ATOM 584 CB ASP A 39 7.477 -3.683 -0.796 1.00 0.00 C ATOM 585 CG ASP A 39 8.700 -3.708 -1.652 1.00 0.00 C ATOM 586 OD1 ASP A 39 9.407 -4.730 -1.670 1.00 0.00 O ATOM 587 OD2 ASP A 39 8.979 -2.693 -2.346 1.00 0.00 O ATOM 0 H ASP A 39 7.927 -3.857 2.005 1.00 0.00 H new ATOM 0 HA ASP A 39 8.056 -1.775 -0.062 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.322 -4.673 -0.367 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.610 -3.466 -1.419 1.00 0.00 H new ATOM 592 N CYS A 40 5.560 -1.376 0.049 1.00 0.00 N ATOM 593 CA CYS A 40 4.238 -0.888 0.378 1.00 0.00 C ATOM 594 C CYS A 40 3.160 -1.742 -0.281 1.00 0.00 C ATOM 595 O CYS A 40 2.869 -1.589 -1.481 1.00 0.00 O ATOM 596 CB CYS A 40 4.080 0.564 -0.079 1.00 0.00 C ATOM 597 SG CYS A 40 5.284 1.741 0.640 1.00 0.00 S ATOM 0 H CYS A 40 5.970 -0.945 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 40 4.121 -0.946 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.167 0.598 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.074 0.900 0.171 1.00 0.00 H new ATOM 602 N TYR A 41 2.590 -2.643 0.466 1.00 0.00 N ATOM 603 CA TYR A 41 1.536 -3.478 -0.044 1.00 0.00 C ATOM 604 C TYR A 41 0.212 -2.890 0.312 1.00 0.00 C ATOM 605 O TYR A 41 -0.132 -2.753 1.490 1.00 0.00 O ATOM 606 CB TYR A 41 1.663 -4.942 0.417 1.00 0.00 C ATOM 607 CG TYR A 41 2.680 -5.733 -0.392 1.00 0.00 C ATOM 608 CD1 TYR A 41 2.262 -6.625 -1.377 1.00 0.00 C ATOM 609 CD2 TYR A 41 4.045 -5.566 -0.207 1.00 0.00 C ATOM 610 CE1 TYR A 41 3.173 -7.319 -2.149 1.00 0.00 C ATOM 611 CE2 TYR A 41 4.960 -6.265 -0.971 1.00 0.00 C ATOM 612 CZ TYR A 41 4.520 -7.137 -1.940 1.00 0.00 C ATOM 613 OH TYR A 41 5.429 -7.804 -2.727 1.00 0.00 O ATOM 0 H TYR A 41 2.839 -2.821 1.439 1.00 0.00 H new ATOM 0 HA TYR A 41 1.624 -3.507 -1.130 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.948 -4.963 1.469 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.690 -5.427 0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.205 -6.777 -1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.398 -4.878 0.547 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.829 -8.001 -2.913 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.019 -6.127 -0.808 1.00 0.00 H new ATOM 0 HH TYR A 41 6.338 -7.565 -2.451 1.00 0.00 H new ATOM 623 N CYS A 42 -0.497 -2.487 -0.687 1.00 0.00 N ATOM 624 CA CYS A 42 -1.766 -1.878 -0.498 1.00 0.00 C ATOM 625 C CYS A 42 -2.854 -2.911 -0.612 1.00 0.00 C ATOM 626 O CYS A 42 -2.927 -3.656 -1.598 1.00 0.00 O ATOM 627 CB CYS A 42 -1.929 -0.715 -1.463 1.00 0.00 C ATOM 628 SG CYS A 42 -0.606 0.535 -1.233 1.00 0.00 S ATOM 0 H CYS A 42 -0.210 -2.572 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.841 -1.461 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.908 -1.085 -2.488 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.903 -0.249 -1.312 1.00 0.00 H new ATOM 633 N TYR A 43 -3.655 -2.992 0.418 1.00 0.00 N ATOM 634 CA TYR A 43 -4.679 -3.981 0.522 1.00 0.00 C ATOM 635 C TYR A 43 -6.017 -3.411 0.119 1.00 0.00 C ATOM 636 O TYR A 43 -6.430 -2.319 0.576 1.00 0.00 O ATOM 637 CB TYR A 43 -4.720 -4.565 1.941 1.00 0.00 C ATOM 638 CG TYR A 43 -3.416 -5.229 2.352 1.00 0.00 C ATOM 639 CD1 TYR A 43 -2.415 -4.521 3.000 1.00 0.00 C ATOM 640 CD2 TYR A 43 -3.190 -6.558 2.082 1.00 0.00 C ATOM 641 CE1 TYR A 43 -1.236 -5.130 3.361 1.00 0.00 C ATOM 642 CE2 TYR A 43 -2.017 -7.170 2.439 1.00 0.00 C ATOM 643 CZ TYR A 43 -1.044 -6.453 3.077 1.00 0.00 C ATOM 644 OH TYR A 43 0.129 -7.064 3.433 1.00 0.00 O ATOM 0 H TYR A 43 -3.608 -2.360 1.217 1.00 0.00 H new ATOM 0 HA TYR A 43 -4.448 -4.794 -0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -4.954 -3.769 2.648 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -5.527 -5.294 2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.564 -3.475 3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.953 -7.132 1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -0.466 -4.566 3.866 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.862 -8.215 2.217 1.00 0.00 H new ATOM 0 HH TYR A 43 0.104 -8.005 3.160 1.00 0.00 H new ATOM 654 N TYR A 44 -6.671 -4.123 -0.740 1.00 0.00 N ATOM 655 CA TYR A 44 -7.939 -3.737 -1.271 1.00 0.00 C ATOM 656 C TYR A 44 -9.009 -4.670 -0.780 1.00 0.00 C ATOM 657 O TYR A 44 -8.725 -5.652 -0.076 1.00 0.00 O ATOM 658 CB TYR A 44 -7.895 -3.755 -2.800 1.00 0.00 C ATOM 659 CG TYR A 44 -6.924 -2.763 -3.378 1.00 0.00 C ATOM 660 CD1 TYR A 44 -5.619 -3.120 -3.665 1.00 0.00 C ATOM 661 CD2 TYR A 44 -7.309 -1.463 -3.613 1.00 0.00 C ATOM 662 CE1 TYR A 44 -4.731 -2.201 -4.168 1.00 0.00 C ATOM 663 CE2 TYR A 44 -6.429 -0.543 -4.119 1.00 0.00 C ATOM 664 CZ TYR A 44 -5.139 -0.918 -4.393 1.00 0.00 C ATOM 665 OH TYR A 44 -4.251 -0.004 -4.883 1.00 0.00 O ATOM 0 H TYR A 44 -6.329 -5.013 -1.102 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.168 -2.726 -0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.625 -4.756 -3.137 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.892 -3.546 -3.188 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.294 -4.135 -3.491 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.323 -1.163 -3.395 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.714 -2.492 -4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.750 0.472 -4.301 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.588 -0.460 -5.442 1.00 0.00 H new ATOM 675 N HIS A 45 -10.217 -4.362 -1.129 1.00 0.00 N ATOM 676 CA HIS A 45 -11.346 -5.158 -0.783 1.00 0.00 C ATOM 677 C HIS A 45 -11.643 -6.074 -1.956 1.00 0.00 C ATOM 678 O HIS A 45 -12.120 -5.625 -3.006 1.00 0.00 O ATOM 679 CB HIS A 45 -12.550 -4.250 -0.488 1.00 0.00 C ATOM 680 CG HIS A 45 -13.755 -4.960 0.043 1.00 0.00 C ATOM 681 ND1 HIS A 45 -14.926 -5.126 -0.659 1.00 0.00 N ATOM 682 CD2 HIS A 45 -13.968 -5.505 1.257 1.00 0.00 C ATOM 683 CE1 HIS A 45 -15.800 -5.748 0.131 1.00 0.00 C ATOM 684 NE2 HIS A 45 -15.268 -6.003 1.314 1.00 0.00 N ATOM 0 H HIS A 45 -10.449 -3.532 -1.674 1.00 0.00 H new ATOM 0 HA HIS A 45 -11.144 -5.750 0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.247 -3.490 0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.827 -3.728 -1.404 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.246 -5.549 2.059 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -16.808 -6.009 -0.156 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -15.716 -6.468 2.104 1.00 0.00 H new ATOM 692 N CYS A 46 -11.293 -7.307 -1.818 1.00 0.00 N ATOM 693 CA CYS A 46 -11.529 -8.270 -2.843 1.00 0.00 C ATOM 694 C CYS A 46 -12.645 -9.193 -2.401 1.00 0.00 C ATOM 695 O CYS A 46 -13.790 -9.009 -2.856 1.00 0.00 O ATOM 696 CB CYS A 46 -10.247 -9.043 -3.164 1.00 0.00 C ATOM 697 SG CYS A 46 -8.869 -7.987 -3.759 1.00 0.00 S ATOM 698 OXT CYS A 46 -12.407 -10.064 -1.520 1.00 0.00 O ATOM 0 H CYS A 46 -10.833 -7.679 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 46 -11.834 -7.767 -3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -9.923 -9.576 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.468 -9.795 -3.921 1.00 0.00 H new TER 703 CYS A 46